4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C15H15ClN6S — CID 19583479

IUPAC4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1nn(Cc2nc3c4c(C)c(C)sc4ncn3n2)c(C)c1Cl
InChIInChI=1S/C15H15ClN6S/c1-7-10(4)23-15-12(7)14-18-11(20-22(14)6-17-15)5-21-9(3)13(16)8(2)19-21/h6H,5H2,1-4H3
InChIKeyIMKUQXQPWQXQIT-UHFFFAOYSA-N
MW346.85 g/mol
LogP3.47
Rot. Bonds2

About 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19583479) has the molecular formula C15H15ClN6S and a molecular weight of 346.85 g/mol. Its IUPAC name is 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19583479
Molecular FormulaC15H15ClN6S
Molecular Weight346.85 g/mol
Exact Mass346.08
IUPAC Name4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1nn(Cc2nc3c4c(C)c(C)sc4ncn3n2)c(C)c1Cl
InChIInChI=1S/C15H15ClN6S/c1-7-10(4)23-15-12(7)14-18-11(20-22(14)6-17-15)5-21-9(3)13(16)8(2)19-21/h6H,5H2,1-4H3
InChIKeyIMKUQXQPWQXQIT-UHFFFAOYSA-N
XLogP3.47
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.85
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19583479) is 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1nn(Cc2nc3c4c(C)c(C)sc4ncn3n2)c(C)c1Cl.
What is the InChIKey of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is IMKUQXQPWQXQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6S/c1-7-10(4)23-15-12(7)14-18-11(20-22(14)6-17-15)5-21-9(3)13(16)8(2)19-21/h6H,5H2,1-4H3.
What are the key properties of 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 346.85 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19583479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).